Geometry & MOs

Info

ID:	130119
PubChem CID:	51074974
Reduced:	OF2N4C18H20 (1)
Stoich.:	AB2C4D18E20 (1)
Weight, g/mol:	314.210661
ΔH_f, kcal/mol:	-80.8
Dipole, Da:	3.9
IP(EA), eV:	-9.51(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyladamantane-1-carboxamide

Drug info:

PubChemData

Smile

C1CCC2=NN=C(N2CC1)C3CCCN3C(=O)C4=CC(=C(C=C4)F)F

DOS

IR

Vibrations